4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H30F2IN5O2S — CID 109450610

IUPAC4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1)S(C)(=O)=O.I
InChIInChI=1S/C18H29F2N5O2S.HI/c1-4-25(28(3,26)27)9-5-8-22-18(21-2)24-12-10-23(11-13-24)17-14-15(19)6-7-16(17)20;/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,22);1H
InChIKeyAPHUSNXOHCYPQR-UHFFFAOYSA-N
MW545.44 g/mol
LogP1.95
Rot. Bonds7

About 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109450610) has the molecular formula C18H30F2IN5O2S and a molecular weight of 545.44 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109450610
Molecular FormulaC18H30F2IN5O2S
Molecular Weight545.44 g/mol
Exact Mass545.11
IUPAC Name4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1)S(C)(=O)=O.I
InChIInChI=1S/C18H29F2N5O2S.HI/c1-4-25(28(3,26)27)9-5-8-22-18(21-2)24-12-10-23(11-13-24)17-14-15(19)6-7-16(17)20;/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,22);1H
InChIKeyAPHUSNXOHCYPQR-UHFFFAOYSA-N
XLogP1.95
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 109450827
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962140
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410
N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109451318
4-(2,5-difluorophenyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109451578
4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109451611
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 109450610) is 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCN(CCCN/C(=N\C)N1CCN(c2cc(F)ccc2F)CC1)S(C)(=O)=O.I.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is APHUSNXOHCYPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N5O2S.HI/c1-4-25(28(3,26)27)9-5-8-22-18(21-2)24-12-10-23(11-13-24)17-14-15(19)6-7-16(17)20;/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,22);1H.
What are the key properties of 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).